2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

C24H28FNO3 — CID 72948887

IUPAC2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C24H28FNO3/c1-28-21-13-18-12-19(23(27)20(18)14-22(21)29-2)15-24(25)8-10-26(11-9-24)16-17-6-4-3-5-7-17/h3-7,13-14,19H,8-12,15-16H2,1-2H3
InChIKeyHRCGOCPNOZKBLM-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.45
Rot. Bonds6

About 2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 72948887) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID72948887
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Name2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C24H28FNO3/c1-28-21-13-18-12-19(23(27)20(18)14-22(21)29-2)15-24(25)8-10-26(11-9-24)16-17-6-4-3-5-7-17/h3-7,13-14,19H,8-12,15-16H2,1-2H3
InChIKeyHRCGOCPNOZKBLM-UHFFFAOYSA-N
XLogP4.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Donepezil
CID 3152
Donepezil Hydrochloride
CID 5741
Proroxan
CID 36303
Donepezil Hydrochloride Monohydrate
CID 11697764
Desbenzyl donepezil
CID 10446897
2-((1-Benzylpiperidin-4-yl)methylene)-5,6-dimethoxyindan-1-one, (E)-
CID 10762160
(R)-donepezil
CID 1150567
Muramine
CID 288122
2-[[4-Fluoro-1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 73603358
5,6-Dimethoxy-3-phenylindan-1-one
CID 2810159
Donepezil Impurity 21
CID 129824804
4-((5,6-Dimethoxy-1-oxoindan-2-yl)methyl)piperidine hydrochloride
CID 14553606

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 72948887) is 2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3)CC1)C2.
What is the InChIKey of 2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is HRCGOCPNOZKBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3/c1-28-21-13-18-12-19(23(27)20(18)14-22(21)29-2)15-24(25)8-10-26(11-9-24)16-17-6-4-3-5-7-17/h3-7,13-14,19H,8-12,15-16H2,1-2H3.
What are the key properties of 2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 397.49 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 72948887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).